How to compile OpenMX on Cray programming Environment

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How to compile OpenMX on Cray programming Environment

Date: 2023/10/27 17:34
Name: Peter <pcui71@gmail.com>: The system administrator says:
"I tried to compile it. And what I found out is that the codes are very old. It is difficult to be compiled on aspire 2. It need gcc 4 and mpich 1.* or intel Parallel studio 17. But on Aspire 2a, there are don't have. If you can update the codes. then it will make the compiling process easier."

The cray cluster does not allow me to use Intel MPI: If I compile it using Intel mpiicc, the compilation will be OK but the system will throw some error when running using Intel's MPIRUN. And MPICH's MPIRUN cannot run the OpenMX compiled by intel compilers.

Does anyone have experience in compiling OpenMX on a cray cluster? I hope to know how you made it.
Thanks!

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Re: How to compile OpenMX on Cray programming Environment ( No.1 )

Date: 2023/10/29 14:53
Name: T. Ozaki

Hi,

According the manual of Aspire 2a (Sec. 6.2), the Intel Environment seems to be available:
https://help.nscc.sg/wp-content/uploads/ASPIRE2A-General-Quickstart-Guide.pdf
I wonder that it might work for OpenMX. Did you try it?

We have successfully installed OpenMX on AMD EPYC machines including
Ohtaka at ISSP: https://mdcl.issp.u-tokyo.ac.jp/scc/system/systembinfo
Kagayaki at JAIST: https://www.jaist.ac.jp/iscenter/en/mpc/kagayaki/

Regards,

TO

Re: How to compile OpenMX on Cray programming Environment ( No.2 )

Date: 2023/10/30 18:46
Name: Peter <pcui71@gmail.com>

HI, Mr Ozaki,

So happy to receive your attention.

Yes, Intel environment is available.

But the problem is: their intel environment does not include MPI, which means that I cannot use the "mpiicc" command step in the compilation step.
Of course, I can still get the Intel oneapi installation path and source the "setvar.sh" to get the intel mpiicc ready for use, and successfully compile openMX. But the resulting problem is I cannot run the compiled openMX using intel MPI because the firewall blocks it.
I cannot use the officially supported cray-MPICH to run my openMX compiled by intel MPI either.
Here is the reply from their officer: "The mpiicc cannot be used, for the cray-mpich is the only official supported MPICH of the cray hpc cluster, (aspire 2a). Of course, you can compile the codes with other MPICH, and take the risk by yourself."

I think my problem is not caused by AMD CPU but by the Cray Programming Environment.

Thanks for your help!

Best regards
Peter

Re: How to compile OpenMX on Cray programming Environment ( No.3 )

Date: 2023/10/30 21:54
Name: T. Ozaki

Hi,

My last experience in using Cray machine is Cray-XC40 which might be a very old machine compared to aspire 2,
and how I compiled OpenMX on Cray-XC40 can be found in makefile.

Since I do not have an account on recent Cray machines, it might be difficult for me to help you.
I wonder that someone using OpenMX has an experience in using recent Cray machines.

Best regards,

TO

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